Repository revision
13:1cae2aac2260

Repository 'openms_precursorionselector'
hg clone https://toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector

PrecursorIonSelector tool metadata
Miscellaneous
PrecursorIonSelector
PrecursorIonSelector
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector/PrecursorIonSelector/2.8+galaxy0
2.8+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector/PrecursorIonSelector/2.8+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector/PrecursorIonSelector/2.6+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector/PrecursorIonSelector/2.5+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector/PrecursorIonSelector/2.3.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector/PrecursorIonSelector/2.2.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_precursorionselector/PrecursorIonSelector/2.1.0
PrecursorIonSelector
Requirements (dependencies defined in the <requirements> tag set)
name version type
openms 2.8 package
openms-thirdparty 2.8 package
omssa 2.1.9 package
blast 2.13.0 package
ctdopts 1.4 package
Additional information about this tool
#def quote(s):
    #set $s = [ _ for _ in $s.split(" ") if _ != "" ]
    #set $q = False
    #for $i, $p in enumerate($s):
        #if $p == "":
            #continue
        #end if
        #if $p.startswith('"'):
            #set $q = True
        #end if
##        #if p.startswith('-'):
##            #set p = "\\" + p
##        #elif p.startswith('"-'):
##            #set p = "\\" + p[1:]
##        #end if
        #if not $q:
            #set $s[i] = '"%s"' % p
        #end if
        #if $p.endswith('"'):
            #set $q = False
        #end if
    #end for
    #return " ".join($s)
#end def
  
#def oms2gxyext(o)
    #set m={'txt': 'txt', 'tsv': 'tabular', 'bioml': 'xml', 'consensusXML': 'consensusxml', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fa': 'fasta', 'fas': 'fasta', 'fasta': 'fasta', 'FASTA': 'fasta', 'featureXML': 'featurexml', 'featurexml': 'featurexml', 'html': 'html', 'HTML': 'html', 'idXML': 'idxml', 'json': 'json', 'kroenik': 'kroenik', 'mascotXML': 'mascotxml', 'mgf': 'mgf', 'mrm': 'mrm', 'ms': 'sirius.ms', 'ms2': 'ms2', 'msp': 'msp', 'mzData': 'mzdata', 'mzid': 'mzid', 'mzML': 'mzml', 'mzml': 'mzml', 'mzq': 'mzq', 'mzQC': 'mzqc', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'oms': 'sqlite', 'omssaXML': 'idxml', 'osw': 'osw', 'OSW': 'osw', 'params': 'txt', 'paramXML': 'paramxml', 'peplist': 'peplist', 'pep.xml': 'pepxml', 'pepXML': 'pepxml', 'png': 'png', 'PNG': 'png', 'protXML': 'protxml', 'psms': 'psms', 'pqp': 'pqp', 'qcML': 'qcml', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqMass': 'sqmass', 'tandem.xml': 'tandem', 'trafoXML': 'trafoxml', 'traML': 'traml', 'TraML': 'traml', 'tab': 'tabular', 'raw': 'thermo.raw', 'xls': 'tsv', 'XML': 'xml', 'xml': 'xml', 'xquest.xml': 'xquest.xml', 'xsd': 'xml'}
    #return m[o]
#end def
#def gxy2omsext(g)
    #set m={'txt': 'txt', 'tabular': 'tsv', 'xml': 'bioml', 'consensusxml': 'consensusXML', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fasta': 'fa', 'featurexml': 'featureXML', 'html': 'html', 'idxml': 'idXML', 'json': 'json', 'kroenik': 'kroenik', 'mascotxml': 'mascotXML', 'mgf': 'mgf', 'mrm': 'mrm', 'sirius.ms': 'ms', 'ms2': 'ms2', 'msp': 'msp', 'mzdata': 'mzData', 'mzid': 'mzid', 'mzml': 'mzML', 'mzq': 'mzq', 'mzqc': 'mzQC', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'sqlite': 'oms', 'osw': 'osw', 'paramxml': 'paramXML', 'peff': 'fasta', 'peplist': 'peplist', 'pepxml': 'pep.xml', 'png': 'png', 'protxml': 'protXML', 'psms': 'psms', 'pqp': 'pqp', 'qcml': 'qcML', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqmass': 'sqMass', 'tandem': 'tandem.xml', 'trafoxml': 'trafoXML', 'traml': 'traML', 'thermo.raw': 'raw', 'tsv': 'xls', 'xquest.xml': 'xquest.xml'}
    #return m[g]
#end def

#import re

## Preprocessing
mkdir in &&
ln -s '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
#if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out &&
#end if
#if "next_feat_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir next_feat &&
#end if
mkdir ids &&
ln -s '$ids' 'ids/${re.sub("[^\w\-_]", "_", $ids.element_identifier)}.$gxy2omsext($ids.ext)' &&
#if $raw_data:
  mkdir raw_data &&
  ln -s '$raw_data' 'raw_data/${re.sub("[^\w\-_]", "_", $raw_data.element_identifier)}.$gxy2omsext($raw_data.ext)' &&
#end if
#if "sim_results_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir sim_results &&
#end if
#if $db_path:
  mkdir db_path &&
  ln -s '$db_path' 'db_path/${re.sub("[^\w\-_]", "_", $db_path.element_identifier)}.$gxy2omsext($db_path.ext)' &&
#end if
#if $rt_model:
  mkdir rt_model &&
  ln -s '$rt_model' 'rt_model/${re.sub("[^\w\-_]", "_", $rt_model.element_identifier)}.$gxy2omsext($rt_model.ext)' &&
#end if
#if $dt_model:
  mkdir dt_model &&
  ln -s '$dt_model' 'dt_model/${re.sub("[^\w\-_]", "_", $dt_model.element_identifier)}.$gxy2omsext($dt_model.ext)' &&
#end if

## Main program call

set -o pipefail &&
PrecursorIonSelector -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'PrecursorIonSelector.ctd' '$args_json' '$hardcoded_json' &&
PrecursorIonSelector -ini PrecursorIonSelector.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
#if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out
  'out/output.${gxy2omsext("featurexml")}'
#end if
#if "next_feat_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -next_feat
  'next_feat/output.${gxy2omsext("featurexml")}'
#end if
-ids
'ids/${re.sub("[^\w\-_]", "_", $ids.element_identifier)}.$gxy2omsext($ids.ext)'
#if $raw_data:
  -raw_data
  'raw_data/${re.sub("[^\w\-_]", "_", $raw_data.element_identifier)}.$gxy2omsext($raw_data.ext)'
#end if
#if "sim_results_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -sim_results
  'sim_results/output.${gxy2omsext("txt")}'
#end if
#if $db_path:
  -db_path
  'db_path/${re.sub("[^\w\-_]", "_", $db_path.element_identifier)}.$gxy2omsext($db_path.ext)'
#end if
#if $rt_model:
  -rt_model
  'rt_model/${re.sub("[^\w\-_]", "_", $rt_model.element_identifier)}.$gxy2omsext($rt_model.ext)'
#end if
#if $dt_model:
  -dt_model
  'dt_model/${re.sub("[^\w\-_]", "_", $dt_model.element_identifier)}.$gxy2omsext($dt_model.ext)'
#end if
#if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
  | tee '$stdout'
#end if

## Postprocessing
#if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out/output.${gxy2omsext("featurexml")}' '$out'
#end if
#if "next_feat_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'next_feat/output.${gxy2omsext("featurexml")}' '$next_feat'
#end if
#if "sim_results_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'sim_results/output.${gxy2omsext("txt")}' '$sim_results'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv 'PrecursorIonSelector.ctd' '$ctd_out'
#end if
None
False
Functional tests
name inputs outputs required files
Test-1 in: PrecursorIonSelector_features.featureXML
ids: PrecursorIonSelector_ids.idXML
num_precursors: 1
load_preprocessing: False
store_preprocessing: False
simulation: True
db_path: PrecursorIonSelector_db.fasta
fixed_modifications:
algorithm|type: IPS
algorithm|max_iteration: 10
algorithm|rt_bin_capacity: 10
algorithm|step_size: 1
algorithm|peptide_min_prob: 0.2
algorithm|sequential_spectrum_order: False
algorithm|MIPFormulation|thresholds|min_protein_probability: 0.2
algorithm|MIPFormulation|thresholds|min_protein_id_probability: 0.95
algorithm|MIPFormulation|thresholds|min_pt_weight: 0.5
algorithm|MIPFormulation|thresholds|min_mz: 500.0
algorithm|MIPFormulation|thresholds|max_mz: 5000.0
algorithm|MIPFormulation|thresholds|min_pred_pep_prob: 0.5
algorithm|MIPFormulation|thresholds|min_rt_weight: 0.5
algorithm|MIPFormulation|thresholds|use_peptide_rule: True
algorithm|MIPFormulation|thresholds|min_peptide_ids: 2
algorithm|MIPFormulation|thresholds|min_peptide_probability: 0.95
algorithm|MIPFormulation|combined_ilp|k1: 0.2
algorithm|MIPFormulation|combined_ilp|k2: 0.2
algorithm|MIPFormulation|combined_ilp|k3: 0.4
algorithm|MIPFormulation|combined_ilp|scale_matching_probs: True
algorithm|MIPFormulation|feature_based|no_intensity_normalization: False
algorithm|MIPFormulation|feature_based|max_number_precursors_per_feature: 1
algorithm|Preprocessing|precursor_mass_tolerance: 0.9
algorithm|Preprocessing|precursor_mass_tolerance_unit: Da
algorithm|Preprocessing|preprocessed_db_path:
algorithm|Preprocessing|preprocessed_db_pred_rt_path:
algorithm|Preprocessing|preprocessed_db_pred_dt_path:
algorithm|Preprocessing|max_peptides_per_run: 100000
algorithm|Preprocessing|missed_cleavages: 1
algorithm|Preprocessing|taxonomy:
algorithm|Preprocessing|store_peptide_sequences: False
algorithm|Preprocessing|rt_settings|min_rt: 960.0
algorithm|Preprocessing|rt_settings|max_rt: 3840.0
algorithm|Preprocessing|rt_settings|rt_step_size: 30.0
algorithm|Preprocessing|rt_settings|gauss_mean: -1.0
algorithm|Preprocessing|rt_settings|gauss_sigma: 3.0
adv_opts|solver: GLPK
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'sim_results_FLAG']
name: value
name: value
PrecursorIonSelector_features.featureXML
PrecursorIonSelector_ids.idXML
PrecursorIonSelector_db.fasta
value
Test-2 in: PrecursorIonSelector_features.featureXML
ids: PrecursorIonSelector_ids.idXML
num_precursors: 1
load_preprocessing: False
store_preprocessing: False
simulation: False
db_path: PrecursorIonSelector_db.fasta
fixed_modifications:
algorithm|type: IPS
algorithm|max_iteration: 10
algorithm|rt_bin_capacity: 10
algorithm|step_size: 1
algorithm|peptide_min_prob: 0.2
algorithm|sequential_spectrum_order: False
algorithm|MIPFormulation|thresholds|min_protein_probability: 0.2
algorithm|MIPFormulation|thresholds|min_protein_id_probability: 0.95
algorithm|MIPFormulation|thresholds|min_pt_weight: 0.5
algorithm|MIPFormulation|thresholds|min_mz: 500.0
algorithm|MIPFormulation|thresholds|max_mz: 5000.0
algorithm|MIPFormulation|thresholds|min_pred_pep_prob: 0.5
algorithm|MIPFormulation|thresholds|min_rt_weight: 0.5
algorithm|MIPFormulation|thresholds|use_peptide_rule: True
algorithm|MIPFormulation|thresholds|min_peptide_ids: 2
algorithm|MIPFormulation|thresholds|min_peptide_probability: 0.95
algorithm|MIPFormulation|combined_ilp|k1: 0.2
algorithm|MIPFormulation|combined_ilp|k2: 0.2
algorithm|MIPFormulation|combined_ilp|k3: 0.4
algorithm|MIPFormulation|combined_ilp|scale_matching_probs: True
algorithm|MIPFormulation|feature_based|no_intensity_normalization: False
algorithm|MIPFormulation|feature_based|max_number_precursors_per_feature: 1
algorithm|Preprocessing|precursor_mass_tolerance: 0.9
algorithm|Preprocessing|precursor_mass_tolerance_unit: Da
algorithm|Preprocessing|preprocessed_db_path:
algorithm|Preprocessing|preprocessed_db_pred_rt_path:
algorithm|Preprocessing|preprocessed_db_pred_dt_path:
algorithm|Preprocessing|max_peptides_per_run: 100000
algorithm|Preprocessing|missed_cleavages: 1
algorithm|Preprocessing|taxonomy:
algorithm|Preprocessing|store_peptide_sequences: False
algorithm|Preprocessing|rt_settings|min_rt: 960.0
algorithm|Preprocessing|rt_settings|max_rt: 3840.0
algorithm|Preprocessing|rt_settings|rt_step_size: 30.0
algorithm|Preprocessing|rt_settings|gauss_mean: -1.0
algorithm|Preprocessing|rt_settings|gauss_sigma: 3.0
adv_opts|solver: GLPK
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG']
name: value
name: value
PrecursorIonSelector_features.featureXML
PrecursorIonSelector_ids.idXML
PrecursorIonSelector_db.fasta
value